2-methyl-4-N-(4-methylpentyl)benzene-1,4-diamine

C13H22N2 — CID 63004629

IUPAC2-methyl-4-N-(4-methylpentyl)benzene-1,4-diamine
SMILESCc1cc(NCCCC(C)C)ccc1N
InChIInChI=1S/C13H22N2/c1-10(2)5-4-8-15-12-6-7-13(14)11(3)9-12/h6-7,9-10,15H,4-5,8,14H2,1-3H3
InChIKeyMIMHQZVIKPKWJT-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.43
Rot. Bonds5

About 2-methyl-4-N-(4-methylpentyl)benzene-1,4-diamine

2-methyl-4-N-(4-methylpentyl)benzene-1,4-diamine (PubChem CID 63004629) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 2-methyl-4-N-(4-methylpentyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-methyl-4-N-(4-methylpentyl)benzene-1,4-diamine
PubChem CID63004629
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC Name2-methyl-4-N-(4-methylpentyl)benzene-1,4-diamine
SMILESCc1cc(NCCCC(C)C)ccc1N
InChIInChI=1S/C13H22N2/c1-10(2)5-4-8-15-12-6-7-13(14)11(3)9-12/h6-7,9-10,15H,4-5,8,14H2,1-3H3
InChIKeyMIMHQZVIKPKWJT-UHFFFAOYSA-N
XLogP3.43
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-methyl-4-N-(4-methylpentyl)benzene-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-[3-(4-amino-3-methylanilino)propyl]-2-methylbenzene-1,4-diamine
CID 58611253
4-bromo-3-methyl-N-(4-methylpentyl)aniline
CID 83155859
2-methyl-4-N-[6-(methylamino)hexyl]benzene-1,4-diamine
CID 163790181
2-amino-5-(4-methylpentylamino)benzonitrile
CID 115499455
methyl 2-amino-5-(4-methylpentylamino)benzoate
CID 63002592
2-methyl-4-N-(3-methylpentyl)benzene-1,4-diamine
CID 57089963
4-N-[2-[2-(4-amino-3-methylanilino)ethylamino]ethyl]-2-methylbenzene-1,4-diamine
CID 69450838
3,4-difluoro-N-(4-methylpentyl)aniline
CID 83155387
1-N-(4-methylpentyl)-4-nitrobenzene-1,3-diamine
CID 106749084
3-bromo-4-chloro-N-(4-methylpentyl)aniline
CID 83155422
2-methyl-4-N-(3-phenylpropyl)benzene-1,4-diamine
CID 54931234
5-N-(4-methylpentyl)pyridine-2,5-diamine
CID 63004274

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-N-(4-methylpentyl)benzene-1,4-diamine?
The IUPAC name of 2-methyl-4-N-(4-methylpentyl)benzene-1,4-diamine (CID 63004629) is 2-methyl-4-N-(4-methylpentyl)benzene-1,4-diamine.
What is the SMILES notation for 2-methyl-4-N-(4-methylpentyl)benzene-1,4-diamine?
The canonical SMILES for 2-methyl-4-N-(4-methylpentyl)benzene-1,4-diamine is Cc1cc(NCCCC(C)C)ccc1N.
What is the InChIKey of 2-methyl-4-N-(4-methylpentyl)benzene-1,4-diamine?
The InChIKey is MIMHQZVIKPKWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2/c1-10(2)5-4-8-15-12-6-7-13(14)11(3)9-12/h6-7,9-10,15H,4-5,8,14H2,1-3H3.
What are the key properties of 2-methyl-4-N-(4-methylpentyl)benzene-1,4-diamine?
2-methyl-4-N-(4-methylpentyl)benzene-1,4-diamine has a molecular weight of 206.33 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-N-(4-methylpentyl)benzene-1,4-diamine is sourced from PubChem (CID 63004629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).